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DOE OSTI2020

Materials Data on Yb7Al5Ge8 by Materials Project

Yb7Al5Ge8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to two equivalent Al and five Ge atoms. Both Yb–Al bond lengths are 3.34 Å. There are a spread of Yb–Ge bond distances ranging from 2.95–3.09 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to three Al and seven Ge atoms. There are one shorter (3.33 Å) and two longer (3.43 Å) Yb–Al bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.04–3.31 Å. In the third Yb site, Yb is bonded in a 11-coordinate geometry to five Al and six Ge atoms. There are a spread of Yb–Al bond distances ranging from 3.14–3.39 Å. There are a spread of Yb–Ge bond distances ranging from 3.01–3.14 Å. In the fourth Yb site, Yb is bonded to six Ge atoms to form distorted YbGe6 octahedra that share corners with two equivalent AlYb3Ge4 tetrahedra and edges with two equivalent YbGe6 octahedra. There are four shorter (2.98 Å) and two longer (3.01 Å) Yb–Ge bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to three Yb and four Ge atoms to form distorted AlYb3Ge4 tetrahedra that share a cornercorner with one AlYb8Ge4 cuboctahedra, a cornercorner with one YbGe6 octahedra, edges with two equivalent AlYb8Ge4 cuboctahedra, and edges with two equivalent AlYb3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–Ge bond distances ranging from 2.56–2.67 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to three Yb and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.57–2.71 Å. In the third Al site, Al is bonded to eight Yb and four Ge atoms to form distorted AlYb8Ge4 cuboctahedra that share corners with two equivalent AlYb3Ge4 tetrahedra, edges with four equivalent AlYb3Ge4 tetrahedra, and faces with two equivalent AlYb8Ge4 cuboctahedra. There are two shorter (2.84 Å) and two longer (3.01 Å) Al–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Yb and four Al atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Yb, one Al, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two Al, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Ga21Ni10 by Materials Project

Yb4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.03 Å) and two longer (3.09 Å) Yb–Ni bond lengths. There are a spread of Yb–Ga bond distances ranging from 2.87–3.42 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.06 Å) and two longer (3.16 Å) Yb–Ni bond lengths. There are a spread of Yb–Ga bond distances ranging from 2.88–3.18 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Yb, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.74 Å. There are a spread of Ni–Ga bond distances ranging from 2.46–2.56 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.62 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Yb, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–2.59 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Yb and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.79 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.38–2.57 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, three Ni, and two Ga atoms. There are one shorter (2.60 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Yb, four Ni, and five Ga atoms. There are three shorter (2.86 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Yb, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.07 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Yb, three Ni, and two Ga atoms. There are one shorter (2.69 Å) and one longer (2.80 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to three Yb, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, four Ni, and five Ga atoms. There are two shorter (2.79 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Yb, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.92 Å. In the ninth Ga site, Ga is bonded in a 7-coordinate geometry to two Yb, five Ni, and two Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three Yb, four Ni, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Se7 by Materials Project

Yb5Se7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Yb+2.80+ sites. In the first Yb+2.80+ site, Yb+2.80+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, edges with five YbSe6 octahedra, and edges with five YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–79°. There are a spread of Yb–Se bond distances ranging from 2.79–3.05 Å. In the second Yb+2.80+ site, Yb+2.80+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, edges with five YbSe6 octahedra, and edges with five YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–79°. There are a spread of Yb–Se bond distances ranging from 2.79–3.05 Å. In the third Yb+2.80+ site, Yb+2.80+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with six YbSe6 octahedra, a cornercorner with one YbSe7 pentagonal bipyramid, edges with six YbSe6 octahedra, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Yb–Se bond distances ranging from 2.86–3.33 Å. In the fourth Yb+2.80+ site, Yb+2.80+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with six YbSe6 octahedra, a cornercorner with one YbSe7 pentagonal bipyramid, edges with six YbSe6 octahedra, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–49°. There are a spread of Yb–Se bond distances ranging from 2.86–3.34 Å. In the fifth Yb+2.80+ site, Yb+2.80+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two YbSe6 octahedra, corners with eight YbSe7 pentagonal bipyramids, edges with two equivalent YbSe6 octahedra, and edges with two YbSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 79°. There are a spread of Yb–Se bond distances ranging from 2.80–3.01 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb+2.80+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb+2.80+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.80+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.80+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Yb+2.80+ and one Se2- atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Yb+2.80+ and one Se2- atom. In the seventh Se2- site, Se2- is bonded to six Yb+2.80+ atoms to form edge-sharing SeYb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3(SnPd)2 by Materials Project

Yb3Pd2Sn2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to four Pd and five Sn atoms. There are a spread of Yb–Pd bond distances ranging from 2.95–3.33 Å. There are a spread of Yb–Sn bond distances ranging from 3.25–3.48 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to four Pd and five Sn atoms. There are a spread of Yb–Pd bond distances ranging from 2.96–3.35 Å. There are a spread of Yb–Sn bond distances ranging from 3.24–3.46 Å. In the third Yb site, Yb is bonded in a 9-coordinate geometry to four Pd and five Sn atoms. There are two shorter (3.26 Å) and two longer (3.27 Å) Yb–Pd bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.18–3.47 Å. In the fourth Yb site, Yb is bonded in a 9-coordinate geometry to four Pd and five Sn atoms. There are two shorter (3.23 Å) and two longer (3.28 Å) Yb–Pd bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.17–3.47 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Yb and three Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.70–2.76 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Yb and three Sn atoms. There are one shorter (2.70 Å) and two longer (2.74 Å) Pd–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Yb and four Pd atoms to form a mixture of distorted edge, corner, and face-sharing SnYb8Pd4 cuboctahedra. In the second Sn site, Sn is bonded to eight Yb and four Pd atoms to form a mixture of distorted edge, corner, and face-sharing SnYb8Pd4 cuboctahedra. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Yb and two equivalent Pd atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to seven Yb and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Ge13Pt4 by Materials Project

Yb3Pt4Ge13 crystallizes in the tetragonal P4_2cm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Ge atoms. All Yb–Pt bond lengths are 3.24 Å. There are a spread of Yb–Ge bond distances ranging from 3.25–3.30 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Ge atoms. All Yb–Pt bond lengths are 3.22 Å. There are a spread of Yb–Ge bond distances ranging from 3.01–3.45 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Yb–Pt bond distances ranging from 3.16–3.26 Å. There are a spread of Yb–Ge bond distances ranging from 3.04–3.52 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Yb and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.58 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Yb and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.50–2.61 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Yb, two Pt, and two Ge atoms. There are one shorter (2.62 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and two equivalent Ge atoms. There are one shorter (2.81 Å) and one longer (2.87 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and two Ge atoms. There are one shorter (2.69 Å) and one longer (2.80 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.53–2.82 Å. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Yb, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.73 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, two equivalent Pt, and two Ge atoms. The Ge–Ge bond length is 2.68 Å. In the seventh Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and two Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and one Ge atom. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb15C19 by Materials Project

Yb15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Yb+2.93+ sites. In the first Yb+2.93+ site, Yb+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing YbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.53 Å) and four longer (2.58 Å) Yb–C bond lengths. In the second Yb+2.93+ site, Yb+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing YbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–C bond distances ranging from 2.57–2.73 Å. In the third Yb+2.93+ site, Yb+2.93+ is bonded in a 7-coordinate geometry to seven C+2.32- atoms. There are a spread of Yb–C bond distances ranging from 2.48–2.79 Å. In the fourth Yb+2.93+ site, Yb+2.93+ is bonded in a 7-coordinate geometry to seven C+2.32- atoms. There are a spread of Yb–C bond distances ranging from 2.48–2.77 Å. In the fifth Yb+2.93+ site, Yb+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing YbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Yb–C bond distances ranging from 2.57–2.80 Å. There are six inequivalent C+2.32- sites. In the first C+2.32- site, C+2.32- is bonded to six Yb+2.93+ atoms to form a mixture of edge and corner-sharing CYb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C+2.32- site, C+2.32- is bonded in a 6-coordinate geometry to five Yb+2.93+ and one C+2.32- atom. The C–C bond length is 1.33 Å. In the third C+2.32- site, C+2.32- is bonded in a 6-coordinate geometry to four Yb+2.93+ and two C+2.32- atoms. The C–C bond length is 1.33 Å. In the fourth C+2.32- site, C+2.32- is bonded to six Yb+2.93+ atoms to form a mixture of edge and corner-sharing CYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth C+2.32- site, C+2.32- is bonded in a 6-coordinate geometry to five Yb+2.93+ and one C+2.32- atom. In the sixth C+2.32- site, C+2.32- is bonded to six Yb+2.93+ atoms to form a mixture of edge and corner-sharing CYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Al23Ni6 by Materials Project

Yb4Ni6Al23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Yb–Ni bond lengths are 3.23 Å. There are a spread of Yb–Al bond distances ranging from 3.02–3.33 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Yb–Ni bond lengths are 3.18 Å. There are a spread of Yb–Al bond distances ranging from 3.04–3.29 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Yb and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.37–2.52 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.77 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Yb and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.55 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to four equivalent Yb and six Al atoms. There are four shorter (2.89 Å) and two longer (3.16 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.88 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.87–3.13 Å. In the fourth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Yb, three Ni, and one Al atom. The Al–Al bond length is 2.66 Å. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Yb, two Ni, and three Al atoms. Both Al–Al bond lengths are 2.76 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Ni atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Yb, three Ni, and one Al atom. The Al–Al bond length is 2.83 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to one Yb, three equivalent Ni, and six Al atoms. There are two shorter (2.62 Å) and one longer (2.73 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to two Yb, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlYb2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.72 Å. In the tenth Al site, Al is bonded in a 2-coordinate geometry to three Yb, two equivalent Ni, and one Al atom. In the eleventh Al site, Al is bonded in a distorted single-bond geometry to three Yb, one Ni, and four Al atoms. In the twelfth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb8Cl17 by Materials Project

Yb8Cl17 is Baddeleyite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Yb+2.12+ sites. In the first Yb+2.12+ site, Yb+2.12+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.74–3.00 Å. In the second Yb+2.12+ site, Yb+2.12+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.71–3.27 Å. In the third Yb+2.12+ site, Yb+2.12+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.73–2.88 Å. In the fourth Yb+2.12+ site, Yb+2.12+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.75–2.89 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.12+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Yb+2.12+ atoms. In the third Cl1- site, Cl1- is bonded to four Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Yb+2.12+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.12+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.12+ atoms. In the ninth Cl1- site, Cl1- is bonded to four equivalent Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb20(CdAu3)3 by Materials Project

Yb20(Au3Cd)3 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Au and two Cd atoms. All Yb–Au bond lengths are 3.11 Å. There are one shorter (3.49 Å) and one longer (3.58 Å) Yb–Cd bond lengths. In the second Yb site, Yb is bonded in a 6-coordinate geometry to five Au and one Cd atom. There are four shorter (3.12 Å) and one longer (3.51 Å) Yb–Au bond lengths. The Yb–Cd bond length is 3.56 Å. In the third Yb site, Yb is bonded in a 5-coordinate geometry to four Au and one Cd atom. There are a spread of Yb–Au bond distances ranging from 3.01–3.29 Å. The Yb–Cd bond length is 3.42 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to three equivalent Au and two Cd atoms. There are a spread of Yb–Au bond distances ranging from 3.01–3.10 Å. There are one shorter (3.38 Å) and one longer (3.39 Å) Yb–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to eight Yb atoms. In the second Au site, Au is bonded in a 10-coordinate geometry to ten Yb atoms. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to ten Yb atoms. In the second Cd site, Cd is bonded in a distorted q6 geometry to ten Yb atoms. In the third Cd site, Cd is bonded in a 10-coordinate geometry to ten Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7Cl15 by Materials Project

Yb7Cl15 is Baddeleyite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Yb+2.14+ sites. In the first Yb+2.14+ site, Yb+2.14+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.75–2.88 Å. In the second Yb+2.14+ site, Yb+2.14+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.75–2.99 Å. In the third Yb+2.14+ site, Yb+2.14+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.73–2.87 Å. In the fourth Yb+2.14+ site, Yb+2.14+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.71–3.06 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Yb+2.14+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.14+ atoms. In the third Cl1- site, Cl1- is bonded to four Yb+2.14+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Yb+2.14+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Yb+2.14+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Yb+2.14+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.14+ atoms. In the eighth Cl1- site, Cl1- is bonded to four Yb+2.14+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Yb17Hg9 by Materials Project

Li6Yb17Hg9 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to one Yb and three Hg atoms. The Li–Yb bond length is 3.34 Å. There are two shorter (2.76 Å) and one longer (3.10 Å) Li–Hg bond lengths. There are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to twelve Yb and two equivalent Hg atoms. There are four shorter (3.87 Å) and eight longer (3.98 Å) Yb–Yb bond lengths. Both Yb–Hg bond lengths are 3.95 Å. In the second Yb site, Yb is bonded in a distorted cuboctahedral geometry to twelve equivalent Li atoms. In the third Yb site, Yb is bonded in a distorted square co-planar geometry to two equivalent Yb and four equivalent Hg atoms. All Yb–Hg bond lengths are 3.27 Å. In the fourth Yb site, Yb is bonded in a 4-coordinate geometry to one Yb and four Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.13–3.27 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Li and five Yb atoms. In the second Hg site, Hg is bonded in a 9-coordinate geometry to one Li and eight Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Pt3Au by Materials Project

Yb4Pt3Au crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to five Pt and two equivalent Au atoms. There are a spread of Yb–Pt bond distances ranging from 2.95–3.02 Å. There are one shorter (3.00 Å) and one longer (3.08 Å) Yb–Au bond lengths. In the second Yb site, Yb is bonded in a 7-coordinate geometry to six Pt and one Au atom. There are a spread of Yb–Pt bond distances ranging from 2.96–3.04 Å. The Yb–Au bond length is 3.09 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to five Pt and two equivalent Au atoms. There are a spread of Yb–Pt bond distances ranging from 2.94–3.13 Å. Both Yb–Au bond lengths are 3.02 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to five Pt and two equivalent Au atoms. There are a spread of Yb–Pt bond distances ranging from 2.93–3.10 Å. Both Yb–Au bond lengths are 3.05 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 7-coordinate geometry to seven Yb atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to seven Yb and two equivalent Au atoms. Both Pt–Au bond lengths are 2.88 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to seven Yb atoms. Au is bonded in a 9-coordinate geometry to seven Yb and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6P19Rh30 by Materials Project

Yb6Rh30P19 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six Rh and six P atoms to form distorted YbP6Rh6 cuboctahedra that share corners with four RhP4 tetrahedra, an edgeedge with one RhP4 tetrahedra, and faces with two equivalent YbP6Rh6 cuboctahedra. There are a spread of Yb–Rh bond distances ranging from 3.05–3.07 Å. There are a spread of Yb–P bond distances ranging from 2.96–3.00 Å. In the second Yb site, Yb is bonded to six Rh and six P atoms to form distorted YbP6Rh6 cuboctahedra that share corners with four RhP4 tetrahedra, an edgeedge with one RhP4 tetrahedra, and faces with two equivalent YbP6Rh6 cuboctahedra. There are a spread of Yb–Rh bond distances ranging from 3.05–3.08 Å. There are a spread of Yb–P bond distances ranging from 2.96–2.99 Å. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.39 Å) and four longer (2.54 Å) Rh–P bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Yb and four P atoms. There are a spread of Rh–P bond distances ranging from 2.35–2.48 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Yb and four P atoms. There are a spread of Rh–P bond distances ranging from 2.35–2.48 Å. In the fourth Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four YbP6Rh6 cuboctahedra, corners with seven RhP4 tetrahedra, an edgeedge with one YbP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.30–2.46 Å. In the fifth Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four YbP6Rh6 cuboctahedra, corners with seven RhP4 tetrahedra, an edgeedge with one YbP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.35–2.49 Å. In the sixth Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Yb and four P atoms. There are a spread of Rh–P bond distances ranging from 2.32–2.51 Å. In the seventh Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Yb and four P atoms. There are a spread of Rh–P bond distances ranging from 2.32–2.51 Å. In the eighth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Yb and four P atoms. There are a spread of Rh–P bond distances ranging from 2.32–2.52 Å. In the ninth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Yb and four P atoms. There are a spread of Rh–P bond distances ranging from 2.31–2.54 Å. In the tenth Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.38 Å) and four longer (2.54 Å) Rh–P bond lengths. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Rh atoms. In the third P site, P is bonded in a 8-coordinate geometry to two equivalent Yb and six Rh atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to two equivalent Yb and six Rh atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Rh atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Rh atoms. In the seventh P site, P is bonded in a distorted octahedral geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4FeS7 by Materials Project

Yb4FeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb+2.75+ sites. In the first Yb+2.75+ site, Yb+2.75+ is bonded to seven S2- atoms to form distorted YbS7 square pyramids that share corners with two equivalent YbS6 octahedra, corners with four equivalent FeS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, corners with two equivalent SYb4S trigonal bipyramids, an edgeedge with one FeS6 octahedra, edges with three equivalent YbS6 octahedra, and faces with two equivalent YbS7 square pyramids. The corner-sharing octahedra tilt angles range from 15–51°. There are a spread of Yb–S bond distances ranging from 2.66–3.28 Å. In the second Yb+2.75+ site, Yb+2.75+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with four equivalent YbS6 octahedra, corners with two equivalent YbS7 square pyramids, an edgeedge with one YbS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Yb–S bond distances ranging from 2.76–3.02 Å. In the third Yb+2.75+ site, Yb+2.75+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share a cornercorner with one FeS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, corners with two equivalent YbS7 square pyramids, edges with two equivalent YbS6 octahedra, an edgeedge with one YbS7 pentagonal bipyramid, and edges with three equivalent YbS7 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Yb–S bond distances ranging from 2.65–2.97 Å. In the fourth Yb+2.75+ site, Yb+2.75+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.66–3.14 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with four equivalent YbS7 square pyramids, corners with two equivalent SYb4S trigonal bipyramids, edges with two equivalent FeS6 octahedra, edges with two equivalent YbS7 pentagonal bipyramids, and an edgeedge with one YbS7 square pyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–S bond distances ranging from 2.24–2.48 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb+2.75+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Yb+2.75+, two equivalent Fe3+, and one S2- atom. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded to four Yb+2.75+ and one S2- atom to form distorted SYb4S trigonal bipyramids that share corners with two equivalent FeS6 octahedra, corners with two equivalent YbS7 square pyramids, corners with two equivalent SYb4 tetrahedra, corners with four equivalent SYb5 trigonal bipyramids, and edges with three SYb4S trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. In the fourth S2- site, S2- is bonded to five Yb+2.75+ atoms to form distorted SYb5 trigonal bipyramids that share corners with two equivalent SYb3Fe2 square pyramids, corners with four equivalent SYb4 tetrahedra, corners with four equivalent SYb4S trigonal bipyramids, an edgeedge with one SYb4 tetrahedra, and edges with three SYb4S trigonal bipyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.75+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded to four Yb+2.75+ atoms to form SYb4 tetrahedra that share corners with two equivalent SYb4 tetrahedra, corners with six SYb4S trigonal bipyramids, edges with two equivalent SYb3Fe2 square pyramids, and an edgeedge with one SYb5 trigonal bipyramid. In the seventh S2- site, S2- is bonded to three Yb+2.75+ and two equivalent Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share corners with two equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb3Fe2 square pyramids, and edges with two equivalent SYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4CrSe7 by Materials Project

Yb4CrSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb+2.75+ sites. In the first Yb+2.75+ site, Yb+2.75+ is bonded to seven Se2- atoms to form distorted YbSe7 square pyramids that share corners with four YbSe6 octahedra, corners with four equivalent CrSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, an edgeedge with one CrSe6 octahedra, edges with three equivalent YbSe6 octahedra, and faces with two equivalent YbSe7 square pyramids. The corner-sharing octahedra tilt angles range from 15–93°. There are a spread of Yb–Se bond distances ranging from 2.82–3.55 Å. In the second Yb+2.75+ site, Yb+2.75+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with six YbSe6 octahedra, corners with two equivalent YbSe7 square pyramids, edges with two equivalent CrSe6 octahedra, edges with four YbSe6 octahedra, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Yb–Se bond distances ranging from 2.99–3.07 Å. In the third Yb+2.75+ site, Yb+2.75+ is bonded to six Se2- atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, a cornercorner with one CrSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, corners with two equivalent YbSe7 square pyramids, edges with two equivalent YbSe6 octahedra, an edgeedge with one YbSe7 pentagonal bipyramid, and edges with three equivalent YbSe7 square pyramids. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Yb–Se bond distances ranging from 2.86–3.05 Å. In the fourth Yb+2.75+ site, Yb+2.75+ is bonded to six Se2- atoms to form distorted YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, corners with two equivalent CrSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, corners with two equivalent YbSe7 square pyramids, edges with two equivalent YbSe6 octahedra, edges with three equivalent CrSe6 octahedra, and edges with three equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–64°. There are a spread of Yb–Se bond distances ranging from 2.86–3.24 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three YbSe6 octahedra, corners with four equivalent YbSe7 square pyramids, edges with two equivalent CrSe6 octahedra, edges with three equivalent YbSe6 octahedra, edges with two equivalent YbSe7 pentagonal bipyramids, and an edgeedge with one YbSe7 square pyramid. The corner-sharing octahedra tilt angles range from 19–60°. There are a spread of Cr–Se bond distances ranging from 2.45–2.65 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Yb+2.75+ and one Cr3+ atom to form distorted SeYb4Cr trigonal bipyramids that share corners with two equivalent SeYb3Cr2 square pyramids, corners with four equivalent SeYb4 tetrahedra, corners with two equivalent SeYb5 trigonal bipyramids, edges with three equivalent SeYb3Cr2 square pyramids, an edgeedge with one SeYb4 tetrahedra, and edges with three SeYb4Cr trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Yb+2.75+, two equivalent Cr3+, and one Se2- atom. The Se–Se bond length is 2.46 Å. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Yb+2.75+ and one Se2- atom. In the fourth Se2- site, Se2- is bonded to five Yb+2.75+ atoms to form distorted SeYb5 trigonal bipyramids that share corners with two equivalent SeYb3Cr2 square pyramids, corners with four equivalent SeYb4 tetrahedra, corners with two equivalent SeYb4Cr trigonal bipyramids, an edgeedge with one SeYb4 tetrahedra, and edges with three SeYb4Cr trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Yb+2.75+ and one Cr3+ atom. In the sixth Se2- site, Se2- is bonded to four Yb+2.75+ atoms to form SeYb4 tetrahedra that share corners with two equivalent SeYb4 tetrahedra, corners with eight SeYb4Cr trigonal bipyramids, edges with two equivalent SeYb3Cr2 square pyramids, and edges with two SeYb4Cr trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to three Yb+2.75+ and two equivalent Cr3+ atoms to form distorted SeYb3Cr2 square pyramids that share corners with four SeYb4Cr trigonal bipyramids, edges with two equivalent SeYb3Cr2 square pyramids, edges with two equivalent SeYb4 tetrahedra, and edges with three equivalent SeYb4Cr trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2Yb10O18 by Materials Project

SrCa2Yb10O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.06 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.61 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. There are twenty inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.79 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.78 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.74 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.81 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.44 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.82 Å. In the seventh Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.39 Å. In the eighth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.40 Å. In the ninth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.40 Å. In the tenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.41 Å. In the eleventh Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.40 Å. In the twelfth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.23–2.42 Å. In the thirteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Yb–O bond distances ranging from 2.24–2.39 Å. In the fourteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Yb–O bond distances ranging from 2.23–2.41 Å. In the fifteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Yb–O bond distances ranging from 2.24–2.40 Å. In the sixteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Yb–O bond distances ranging from 2.24–2.39 Å. In the seventeenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Yb–O bond distances ranging from 2.23–2.43 Å. In the eighteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Yb–O bond distances ranging from 2.23–2.42 Å. In the nineteenth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.54 Å. In the twentieth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.53 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form OCaYb3 trigonal pyramids that share a cornercorner with one OCa2Yb3 square pyramid, corners with two equivalent OYb5 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form distorted OCaYb3 trigonal pyramids that share corners with two equivalent OCa2Yb4 octahedra, a cornercorner with one OYb5 square pyramid, corners with two equivalent OYb5 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–50°. In the third O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form distorted OCaYb3 trigonal pyramids that share a cornercorner with one OYb5 square pyramid, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and an edgeedge with one OCa2Yb3 trigonal bipyramid. In the fourth O2- site, O2- is bonded to four Yb3+ atoms to form distorted OYb4 trigonal pyramids that share corners with two equivalent OYb6 octahedra, a cornercorner with one OCa2Yb3 square pyramid, corners with seven OSrYb4 trigonal pyramids, edges with two equivalent OYb5 square pyramids, and edges with two equivalent OYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. In the fifth O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form distorted OCaYb3 trigonal pyramids that share corners with two equivalent OCa2Yb4 octahedra, a cornercorner with one OCa2Yb3 square pyramid, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–50°. In the sixth O2- site, O2- is bonded to four Yb3+ atoms to form distorted OYb4 trigonal pyramids that share corners with two equivalent OYb6 octahedra, a cornercorner with one OCa2Yb3 square pyramid, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with seven OSrYb4 trigonal pyramids, edges with two equivalent OYb5 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Yb3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted OSr2Yb3 trigonal bipyramids that share a cornercorner with one OYb6 octahedra, corners with two equivalent OCa2Yb3 square pyramids, corners with four OSr2Yb3 trigonal bipyramids, corners with two equivalent OSrYb4 trigonal pyramids, an edgeedge with one OCa2Yb3 square pyramid, edges with three OSr2Yb3 trigonal bipyramids, and edges with two equivalent OSrYb4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the ninth O2- site, O2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted OSr2Yb3 trigonal bipyramids that share a cornercorner with one OCa2Yb4 octahedra, corners with two equivalent OYb5 square pyramids, corners with four OSr2Yb3 trigonal bipyramids, corners with two equivalent OSrYb4 trigonal pyramids, edges with two equivalent OCa2Yb4 octahedra, an edgeedge with one OYb5 square pyramid, edges with three OSr2Yb3 trigonal bipyramids, and edges with two equivalent OSrYb4 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Yb3+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted OSr2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OYb5 trigonal bipyramids, edges with two equivalent OYb6 octahedra, an edgeedge with one OCa2Yb3 square pyramid, and edges with two equivalent OSr2Yb3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Yb3+ atoms. In the thirteenth O2- site, O2- is bonded to five Yb3+ atoms to form distorted OYb5 trigonal bipyramids that share corners with two equivalent OYb6 octahedra, corners with two equivalent OYb5 square pyramids, corners with four OSrYb4 trigonal pyramids, edges with three OYb5 square pyramids, edges with two equivalent OYb5 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OYb6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fourteenth O2- site, O2- is bonded to five Yb3+ atoms to form distorted OYb5 trigonal bipyramids that share corners with two equivalent OYb6 octahedra, corners with two equivalent OYb5 square pyramids, corners with two equivalent OSr2Yb3 trigonal bipyramids, corners with four OSrYb4 trigonal pyramids, edges with three OYb5 square pyramids, edges with two equivalent OYb5 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OYb6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fifteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Yb3+ atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb4 octahedra, corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OCaYb3 trigonal pyramids, edges with three OCa2Yb3 square pyramids, edges with two equivalent OCa2Yb3 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OCa2Yb4 octahedra. The corner-sharing octahedral tilt angles are 58°. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Yb3+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Ca2+ and three Yb3+ atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OSr2Yb3 trigonal bipyramids, corners with two equivalent OCaYb3 trigonal pyramids, edges with three OCa2Yb3 square pyramids, edges with two equivalent OCa2Yb3 trigonal bipyramids, and edges with three OCaYb3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Yb3+ atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb4 octahedra, corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OSr2Yb3 trigonal bipyramids, corners with three OSrYb4 trigonal pyramids, edges with three OYb5 square pyramids, edges with two equivalent OCa2Yb3 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OCa2Yb4 octahedra. The cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4CrS7 by Materials Project

Yb4CrS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb+2.75+ sites. In the first Yb+2.75+ site, Yb+2.75+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with four YbS6 octahedra, corners with four equivalent CrS6 octahedra, an edgeedge with one CrS6 octahedra, edges with three equivalent YbS6 octahedra, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–82°. There are a spread of Yb–S bond distances ranging from 2.74–3.04 Å. In the second Yb+2.75+ site, Yb+2.75+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.20 Å. In the third Yb+2.75+ site, Yb+2.75+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, a cornercorner with one CrS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, and edges with three equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Yb–S bond distances ranging from 2.68–2.79 Å. In the fourth Yb+2.75+ site, Yb+2.75+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent CrS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, and edges with three equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Yb–S bond distances ranging from 2.67–2.84 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three YbS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with two equivalent CrS6 octahedra, edges with three equivalent YbS6 octahedra, and an edgeedge with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–52°. There are a spread of Cr–S bond distances ranging from 2.32–2.44 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Yb+2.75+ and one Cr3+ atom to form distorted SYb4Cr trigonal bipyramids that share corners with four equivalent SYb4 tetrahedra, corners with two equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb3Cr2 square pyramids, an edgeedge with one SYb4 tetrahedra, and edges with three SYb4Cr trigonal bipyramids. In the second S2- site, S2- is bonded to three Yb+2.75+ and two equivalent Cr3+ atoms to form distorted SYb3Cr2 square pyramids that share a cornercorner with one SYb4 tetrahedra, corners with two equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb3Cr2 square pyramids, and edges with two equivalent SYb4Cr trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Yb+2.75+ atoms. In the fourth S2- site, S2- is bonded to five Yb+2.75+ atoms to form distorted SYb5 trigonal bipyramids that share corners with two equivalent SYb3Cr2 square pyramids, corners with four equivalent SYb4 tetrahedra, corners with two equivalent SYb4Cr trigonal bipyramids, an edgeedge with one SYb4 tetrahedra, and edges with three SYb4Cr trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.75+ and one Cr3+ atom. In the sixth S2- site, S2- is bonded to four Yb+2.75+ atoms to form distorted SYb4 tetrahedra that share a cornercorner with one SYb3Cr2 square pyramid, corners with two equivalent SYb4 tetrahedra, corners with eight SYb4Cr trigonal bipyramids, and edges with two SYb4Cr trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Yb+2.75+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGa2Ge3 by Materials Project

YbGa2Ge3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to six Ga and seven Ge atoms. There are a spread of Yb–Ga bond distances ranging from 3.09–3.55 Å. There are a spread of Yb–Ge bond distances ranging from 3.11–3.23 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to six Ga and nine Ge atoms. There are a spread of Yb–Ga bond distances ranging from 3.16–3.58 Å. There are a spread of Yb–Ge bond distances ranging from 3.06–3.68 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two Yb and four Ge atoms. There are three shorter (2.50 Å) and one longer (2.53 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Yb and four Ge atoms. There are a spread of Ga–Ge bond distances ranging from 2.50–2.61 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to three Yb and four Ge atoms. There are three shorter (2.55 Å) and one longer (2.60 Å) Ga–Ge bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Yb and four Ge atoms. There are a spread of Ga–Ge bond distances ranging from 2.50–2.57 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two Ga, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, one Ga, and three Ge atoms. The Ge–Ge bond length is 2.59 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, three Ga, and one Ge atom. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Yb, three Ga, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Yb and four Ga atoms. In the sixth Ge site, Ge is bonded in a 3-coordinate geometry to three equivalent Yb, three Ga, and one Ge atom.

36 MATERIALS SCIENCE↗